3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile

C20H35N7O4 — CID 159484304

IUPAC3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile
SMILESC.C.C.CCC#N.N#CCCN1CC(=O)N(CCC#N)CC1=O.O=C1CNC(=O)CN1
InChIInChI=1S/C10H12N4O2.C4H6N2O2.C3H5N.3CH4/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;7-3-1-5-4(8)2-6-3;1-2-3-4;;;/h1-2,5-8H2;1-2H2,(H,5,8)(H,6,7);2H2,1H3;3*1H4
InChIKeyLXJVZYUENSBKKO-UHFFFAOYSA-N
MW437.55 g/mol
LogP0.55
Rot. Bonds4

About 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile

3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile (PubChem CID 159484304) has the molecular formula C20H35N7O4 and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile
PubChem CID159484304
Molecular FormulaC20H35N7O4
Molecular Weight437.55 g/mol
Exact Mass437.28
IUPAC Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile
SMILESC.C.C.CCC#N.N#CCCN1CC(=O)N(CCC#N)CC1=O.O=C1CNC(=O)CN1
InChIInChI=1S/C10H12N4O2.C4H6N2O2.C3H5N.3CH4/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;7-3-1-5-4(8)2-6-3;1-2-3-4;;;/h1-2,5-8H2;1-2H2,(H,5,8)(H,6,7);2H2,1H3;3*1H4
InChIKeyLXJVZYUENSBKKO-UHFFFAOYSA-N
XLogP0.55
TPSA170.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile with MolForge

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Related Compounds

1,7-Bis(2-oxo-2-(1-piperidinyl)ethyl)-1,4,7,10-tetraazacyclododecane
CID 393890
1,3-Bis(4-(4-ethyl-2,3-dioxo-1-piperazinyl)butyl)urea
CID 196510
(+/-)-1,2-Di(dioxopiperazin-1-yl)propane
CID 23036702
2-[3-(Dimethylamino)propylamino]-1-[4-[2-[3-(dimethylamino)propylamino]acetyl]piperazin-1-yl]ethanone
CID 265943
3-(11,12-Dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
CID 10588753
3-(13,14-Dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile
CID 10686180
N-(2-cyanoethyl)-2-piperazin-1-ylacetamide
CID 18070858
1,4-Dimethylpiperazine-2,5-dione;1-methylpiperazine-2,5-dione
CID 19808084
3,3,5,5-Tetramethyl-1-[2-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethylamino]ethyl]piperazine-2,6-dione
CID 20741655
1,2-Bis(3,3,5,5-tetramethylpiperazin-1-yl)ethane-1,2-dione
CID 21454717
2-(4-Acetylpiperazin-1-yl)-1-piperazin-1-ylethanone
CID 24708801
N-(2-cyano-ethyl)-N-methyl-2-piperazin-1-yl-acetamide
CID 28881147

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile?
The IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile (CID 159484304) is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile.
What is the SMILES notation for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile?
The canonical SMILES for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile is C.C.C.CCC#N.N#CCCN1CC(=O)N(CCC#N)CC1=O.O=C1CNC(=O)CN1.
What is the InChIKey of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile?
The InChIKey is LXJVZYUENSBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2.C4H6N2O2.C3H5N.3CH4/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;7-3-1-5-4(8)2-6-3;1-2-3-4;;;/h1-2,5-8H2;1-2H2,(H,5,8)(H,6,7);2H2,1H3;3*1H4.
What are the key properties of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile?
3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile has a molecular weight of 437.55 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile is sourced from PubChem (CID 159484304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).